5-(1H-indol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187760
• Molecular Formular: C21H23IN2O3
• Molecular Mass: 478.32339
• Monoisotopic Mass: 478.07534061
• SMILES: C1(n2ccc3c2cccc3)c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(n1ccc3c1cccc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H23N2O3.HI/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22;/h4-8,10,12,21H,9,11,13H2,1-3H3;1H/q+1;/p-1
• InChIKey: FBSFCWMAKVIZIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-(indol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243670
• PubChem CID: 15549569

CALCULATED PROPERTIES

• Log P: -0.29220632
• Molar Refractivity: 110.8638 cm^3
• Polarizability: 39.959816 Å^3
• Polar Surface Area: 32.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29220632
• LogD (pH = 7.4): -0.29220632

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds